matrixlabiisc

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1. DFTFE_ASE_socket_interface_merge_matrixLabFork DFTFE_ASE_socket_interface_merge_matrixLabFork Public

   Public fork of the socket_interface_merge branch of DFT-FE. Currently undergoing PR review (link of PR attached to people who have access)

   C++ 2

2. LWGNNCSP LWGNNCSP Public

   Python 1 2

3. FEMatFreeMultiVec FEMatFreeMultiVec Public

   Hardware-aware matrixfree algorithm to perform fast sequential tensor contractions arising in Laplace and Helmholtz operators (JPDC)

   C++ 1

4. AppliedPotentialBias_JCTC AppliedPotentialBias_JCTC Public

   Input and output files of various results published in the paper

   C++ 1

5. MatrixFreeKSDFTCPU MatrixFreeKSDFTCPU Public

   Hardware-aware matrixfree algorithm for Kohn-Sham DFT (CPC)

   C++ 1

6. DFT-FE-WORKSHOP-Feb-2026 DFT-FE-WORKSHOP-Feb-2026 Public

   This repository contains the input and corresponding output files for the examples used in the DFTFE workshop (2026)).

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